diethyl 5-[[(2S)-2-[[5-[(furan-2-carbonylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate

C23H27N5O7S2 — CID 98141933

About diethyl 5-[[(2S)-2-[[5-[(furan-2-carbonylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[(2S)-2-[[5-[(furan-2-carbonylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 98141933) has the molecular formula C23H27N5O7S2 and a molecular weight of 549.63 g/mol. Its IUPAC name is diethyl 5-[[(2S)-2-[[5-[(furan-2-carbonylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[[(2S)-2-[[5-[(furan-2-carbonylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 98141933
• Molecular Formula: C23H27N5O7S2
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.14
• IUPAC Name: diethyl 5-[[(2S)-2-[[5-[(furan-2-carbonylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)[C@H](C)Sc2nnc(CNC(=O)c3ccco3)n2C)c(C(=O)OCC)c1C
• InChI: InChI=1S/C23H27N5O7S2/c1-6-33-21(31)16-12(3)17(22(32)34-7-2)37-20(16)25-18(29)13(4)36-23-27-26-15(28(23)5)11-24-19(30)14-9-8-10-35-14/h8-10,13H,6-7,11H2,1-5H3,(H,24,30)(H,25,29)/t13-/m0/s1
• InChIKey: QMISTMDVJAALRG-ZDUSSCGKSA-N
• XLogP: 3.18
• TPSA: 154.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[(2S)-2-[[5-[(furan-2-carbonylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The IUPAC name of diethyl 5-[[(2S)-2-[[5-[(furan-2-carbonylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 98141933) is diethyl 5-[[(2S)-2-[[5-[(furan-2-carbonylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate.

What is the SMILES notation for diethyl 5-[[(2S)-2-[[5-[(furan-2-carbonylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The canonical SMILES for diethyl 5-[[(2S)-2-[[5-[(furan-2-carbonylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)[C@H](C)Sc2nnc(CNC(=O)c3ccco3)n2C)c(C(=O)OCC)c1C.

What is the InChIKey of diethyl 5-[[(2S)-2-[[5-[(furan-2-carbonylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The InChIKey is QMISTMDVJAALRG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H27N5O7S2/c1-6-33-21(31)16-12(3)17(22(32)34-7-2)37-20(16)25-18(29)13(4)36-23-27-26-15(28(23)5)11-24-19(30)14-9-8-10-35-14/h8-10,13H,6-7,11H2,1-5H3,(H,24,30)(H,25,29)/t13-/m0/s1.

What are the key properties of diethyl 5-[[(2S)-2-[[5-[(furan-2-carbonylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate?

diethyl 5-[[(2S)-2-[[5-[(furan-2-carbonylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 549.63 g/mol, XLogP of 3.18, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[[(2S)-2-[[5-[(furan-2-carbonylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 98141933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).